N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-4-phenylbenzamide

• ChemBase编号: 754919
• 分子式: C25H28N4OS
• 平均质量: 432.58102
• 单一同位素质量: 432.19838254
• SMILES: c1(ncc(CN2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4OS/c1-31-25-27-15-20(16-28-25)18-29-13-5-6-19(17-29)14-26-24(30)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-4,7-12,15-16,19H,5-6,13-14,17-18H2,1H3,(H,26,30)
• InChIKey: NJCJZONLOMGLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4774199
• LogD (pH = 7.4): 4.051266
• Log P: 4.331717
• 摩尔折射率: 129.3214 cm^3
• 极化性: 50.556023 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6